N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 714702
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H18N2O2/c1-8-12(14-7-17-8)13(16)15-11-6-5-9-3-2-4-10(9)11/h7,9-11H,2-6H2,1H3,(H,15,16)/t9-,10-,11-/m0/s1
• InChIKey: WZUHTKBWMDZWCB-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: 5-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3680935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5624018
• LogD (pH = 7.4): 1.5624018
• Log P: 1.5624018
• Molar Refractivity: 63.7524 cm^3
• Polarizability: 24.219398 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.36
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2